GENERAL INFO

Title: 000223955
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131449
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H25NO7
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1166.52346466 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0955 4.1241 0.9162 4.2258

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.5125 -136.6175 -136.6822 15.4604 2.6367 -5.9799

JOB |

Energies

Energy Value Units
SCF Done: -1166.52339039 Eh
Zero-point correction 0.389319 Eh
Thermal correction to Energy 0.417503 Eh
Thermal correction to Enthalpy 0.418447 Eh
Thermal correction to Gibbs Free Energy 0.326102 Eh
Sum of electronic and zero-point Energies -1166.134072 Eh
Sum of electronic and thermal Energies -1166.105888 Eh
Sum of electronic and thermal Enthalpies -1166.104944 Eh
Sum of electronic and thermal Free Energies -1166.197289 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3607 3.6840 2.0387 4.2259

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.6877 -131.4342 -139.1662 13.0384 6.3931 -3.6859

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